[
  {
    "molid": "mol4850",
    "smiles": "N=C(NN)c1ncnc2nc[nH]c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(NN)c1ncnc2nc[nH]c12",
        "std_free_energy": -4.243704795837402,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNC(=[NH2+])c1ncnc2nc[nH]c12",
        "std_free_energy": -7.618740081787109,
        "relative_population": 0.45675293409378126
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(NN)c1nc[nH+]c2nc[nH]c12",
        "std_free_energy": -6.0617523193359375,
        "relative_population": 0.09626981832395975
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(NN)c1[nH+]cnc2nc[nH]c12",
        "std_free_energy": -6.645586967468262,
        "relative_population": 0.17260219654228026
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N=C(NN)c1ncnc2[nH+]c[nH]c12",
        "std_free_energy": -6.925699710845947,
        "relative_population": 0.22840086115301436
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N=C(NN)c1ncnc2nc[n-]c12",
        "std_free_energy": 3.8368027210235596,
        "relative_population": 0.6157983304215192
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[N-]=C(NN)c1ncnc2nc[nH]c12",
        "std_free_energy": 4.308554649353027,
        "relative_population": 0.38420166957848073
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]